Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics

摘要: Understanding the distance distribution and dynamics between moieties attached to walls of a resorcin[4]arene cavitand, which is switchable an expanded kite contracted vase form, might enable use this molecular system for study fundamental distance-dependent interactions. Toward goal, combined experimental (MD) simulation on donor/acceptor borondipyrromethene (BODIPY) dye-labeled cavitands present in forms was performed. Direct comparison anisotropy decays calculated from MD simulations with fluorescence data showed excellent agreement, indicating that provide accurate representation system. Distance distributions BODIPY dyes were established by comparing time-resolved Forster resonance energy transfer experiments simulations. Fluorescence intensity decay curves emulated basis trajectories good agreement data, suggesting picture important tool understanding behavior extended systems designing future applications.